ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

C28H28F5N7O6S — CID 87307682

IUPACethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2N)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C28H28F5N7O6S/c1-2-46-27(43)40-23-5-6-39(47(44,45)19-12-16(29)11-17(30)13-19)15-21(23)24(36-40)35-25(41)20-4-3-18(14-22(20)34)37-7-9-38(10-8-37)26(42)28(31,32)33/h3-4,11-14H,2,5-10,15,34H2,1H3,(H,35,36,41)
InChIKeyVDYKCZYQSUOOIZ-UHFFFAOYSA-N
MW685.63 g/mol
LogP2.96
Rot. Bonds6

About ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate

ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (PubChem CID 87307682) has the molecular formula C28H28F5N7O6S and a molecular weight of 685.63 g/mol. Its IUPAC name is ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
PubChem CID87307682
Molecular FormulaC28H28F5N7O6S
Molecular Weight685.63 g/mol
Exact Mass685.17
IUPAC Nameethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2N)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2
InChIInChI=1S/C28H28F5N7O6S/c1-2-46-27(43)40-23-5-6-39(47(44,45)19-12-16(29)11-17(30)13-19)15-21(23)24(36-40)35-25(41)20-4-3-18(14-22(20)34)37-7-9-38(10-8-37)26(42)28(31,32)33/h3-4,11-14H,2,5-10,15,34H2,1H3,(H,35,36,41)
InChIKeyVDYKCZYQSUOOIZ-UHFFFAOYSA-N
XLogP2.96
TPSA160.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.63
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The IUPAC name of ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate (CID 87307682) is ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate.
What is the SMILES notation for ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The canonical SMILES for ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2N)c2c1CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2.
What is the InChIKey of ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
The InChIKey is VDYKCZYQSUOOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N7O6S/c1-2-46-27(43)40-23-5-6-39(47(44,45)19-12-16(29)11-17(30)13-19)15-21(23)24(36-40)35-25(41)20-4-3-18(14-22(20)34)37-7-9-38(10-8-37)26(42)28(31,32)33/h3-4,11-14H,2,5-10,15,34H2,1H3,(H,35,36,41).
What are the key properties of ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate?
ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate has a molecular weight of 685.63 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-amino-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoyl]amino]-5-(3,5-difluorophenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 87307682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).